2026 :

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• Resource Estimation for VQE on Small Molecules: Impact of Fermion Mappings and Hamiltonian Reductions, K. S. V. Anurag, A.K. Patra, V. D. Ghevade, P. S. Shankar, R. Bhat, V. Raghavendra, R. Maitra, G. Jaiganesh, J. Comp. Chem. 2026, 47, 11, e7-379. 

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• Determination of Molecular Excited States via Symmetry Guided Subspace Search Variational Quantum Eigensolver, D. Mondal, R. Maitra, Phys. Chem. Chem. Phys., 2026.

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• Operator Commutativity Screening and Progressive Operator Block Reordering toward Many-body Inspired Quantum State Preparation, D. Mondal, D. Mukherjee, R. Maitra,  J. Chem. Phys. 2026, 164, 07411.

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2025 :

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• Efficient quantum state preparation through seniority driven operator selection, D. Halder, D. Mondal, R. Maitra,  J. Chem. Phys. 2025, 163, 154102.

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• Machine learning approach toward quantum error mitigation for accurate molecular energetics, S. Patil, D. Mondal, R. Maitra,  J. Chem. Phys. 2025, 163, 024129.

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• Energy Landscape Plummeting in Variational Quantum Eigensolver: Subspace Optimization, Non-iterative Corrections and Generator-informed Initialization for Improved Quantum Efficiency, C. Patra, R Maitra,  J. Chem. Phys. 2025, 163, 024112.

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• Construction of Chemistry-Inspired Dynamic Ansatz Utilizing Generative Machine Learning, S. Halder, K. Anand, R.  Maitra,  J. Phys. Chem. A, 2025.

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• Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing, D. Mondal, C. Patra, D. Halder, R. Maitra,  J. Chem. Phys. 2025, 162, 164105.

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• Determination of  Molecular Symmetry Adapted Eigenroots in the Variational Quantum Eigensolver Framework, D. Mondal, R. Maitra,  Int. J. Quantum Chem, 2025, 125: e70029.

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2024 :

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• Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections, C. Patra, D. Mukherjee, S. Halder, D. Mondal, R. Maitra,  J. Chem. Phys. 2024, 161, 144119.

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• Accurate determination of excitation energy: An equation-of-motion approach over a bi-exponential coupled cluster theory, A. Chakraborty, P. K. Samanta, R. Maitra,  J. Chem. Phys. 2024, 161, 114109.

 

• Projective quantum eigensolver via adiabatically decoupled subsystem evolution: A resource efficient approach to molecular energetics in noisy quantum computers, C. Patra, S. Halder, R. Maitra,  J. Chem. Phys. 2024, 160, 214122.

 

• Noise-independent route toward the genesis of a COMPACT ansatz for molecular energetics: A dynamic approach, D. Halder, D. Mondal, R. Maitra,  J. Chem. Phys. 2024, 160, 124104.

 

• Machine learning assisted construction of a shallow depth dynamic ansatz for noisy quantum hardware, S. Halder, A. Dey, C. Shrikhande, R. Maitra,  Chem. Sci. 15, 2024, 3279-3289.

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2023 :

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• Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices, S. Halder, C. Shrikhande, R. Maitra,  J. Chem. Phys. 2023, 159, 114115.

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• Fixing the Catastrophic Break-down of Single Reference Coupled Cluster Theory for Strongly Correlated Systems: Two Paradigms towards the Implicit Inclusion of High Rank Correlation with Low-Spin Channels, A. Chakraborty, R. Maitra,  J. Chem. Phys. 2023, 159, 024106.

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• ​​Development of a Compact Ansatz via Operator Commutativity Screening: Digital Quantum Simulation of Molecular Systems, D. Mondal, D. Halder, S. Halder, R. Maitra,  J. Chem. Phys. 2023, 159, 014105.

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• ​Machine Learning Aided Dimensionality Reduction towards a Resource Efficient Projective Quantum Eigensolver: Formal Development and Pilot Applications, S. Halder, C. Patra, D. Mondal, R. Maitra,  J. Chem. Phys. 2023, 158, 244101.

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• Corrections beyond coupled cluster singles and doubles through selected generalized rank-two operators: digital quantum simulation of strongly correlated systems, D. Halder, S. Halder, D. Mondal, C. Patra, A. Chakraborty, R. Maitra,  J. Chem. Sci.  2023, 135:41.

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2022 :

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• A Synergistic Approach towards Optimization of Coupled Cluster Amplitudes by Exploiting Dynamical Hierarchy, C. Patra, V. Agarawal, D. Halder, A. Chakraborty, D. Mondal, S. Halder, R. Maitra, Chem. Phys. Chem. 2022, e202200633.

 

• Dual Exponential Coupled Cluster Theory: Unitary Adaptation, Implementation in the Variational Quantum Eigensolver Framework and Pilot Applications, D. Halder, Prasannaa V., Srinivasa, R. Maitra,  J. Chem. Phys. 2022, 157, 174117.

 

• Iterative Quantum phase estimation with variationally prepared reference state​, D. Halder, Prasannaa V., Srinivasa, V. Agarawal, R. Maitra, Int. J. Quantum Chem. 2022, e27021.

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• ​A Double Exponential Coupled Cluster Theory in the Fragment Molecular Orbital Framework, A. Chakraborty, S. Tribedi, R. Maitra,  J. Chem. Phys. 2022, 156, 244117.

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• Fabrication of a hollow sphere N,S co-doped bifunctional carbon catalyst for sustainable fixation of CO2 to cyclic carbonates, A. Ghosh, G. Naaresh Reddy, Mohammed Siddhique PK, S. Chatterjee, S. Bhattacharjee, R. Maitra, Sergey E Lyubimov, Ashot V Arzumanyan, Alexander Naumkin, A. Bhaumik, B. Chowdhury Green Chem., 2022, 24, 1673.

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• A hybrid coupled cluster-machine learning algorithm: Development of various regression models and benchmark applications, V. Agarawal, S. Roy, Kapil K. Shrawankar, M. Ghogale, S. Bharathi, A. Yadav, R. Maitra,  J. Chem. Phys. 2022, 156, 014109; arXiv preprint arXiv:2109.05969​.

 

2021 :​

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• Digital quantum simulation of strong correlation effects with iterative quantum phase estimation over the variational quantum eigensolver algorithm: H4 on a circle as a case study, D. Halder, Prasannaa V., Srinivasa, V.  Agarawal, R. Maitra, arXiv preprint arXiv:2110.02864.

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• ​An Approximate Coupled Cluster Theory via Nonlinear Dynamics and Synergetics: the Adiabatic Decoupling Conditions , V. Agarawal, C. Patra, R. Maitra, J. Chem. Phys. 2021, 155, 124115.

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• ​Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning, V. Agarawal, S. Roy,  A. Chakraborty, R. Maitra, J. Chem. Phys. 2021, 154, 044110.

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2020 :

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• Formulation of a Dressed Coupled Cluster Method with Implicit Triple Excitations and Benchmark Application to Hydrogen-Bonded Systems, S. Tribedi, A. Chakraborty, R. Maitra,  J. Chem. Theory Comput. 2020, 16, 10, 6317. 

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• Stability Analysis of a double similarity transformed coupled cluster theory, V. Agarawal, A. Chakraborty, R. Maitra, J. Chem. Phys. 2020, 153, 084113.

 

2018 :

 

• On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions, Ka Un Lao, Junteng Jia, R. Maitra, Robert A DiStasio,  J. Chem. Phys. 2018, 149, 204303.

 

• Dynamically adjustable spin component scaled second order Møller-Plesset perturbation theory for strongly correlated molecular systems, R. Maitra, J. Chem. Phys. 2018, 149, 204107.

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Before Joining IITB

• A coupled cluster theory with iterative inclusion of triple excitations and associated equation of motion formulation for excitation energy and ionization potential, Maitra, Rahul; Akinaga, Yoshinobu; Nakajima, Takahito; J. Chem. Phys., 2017, 147, 074103/1-074103/9.

• Correlation effects beyond coupled cluster singles and doubles approximation through Fock matrix dressing, Maitra, Rahul; Nakajima, Takahito; J. Chem. Phys., 2017, 147, 204108/1-204108/8.

• Aspects of size extensivity in unitary group adapted multi-reference coupled cluster theories: the role of cumulant decomposition of spin-free reduced density matrices, Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Mukherjee, Debashis; Theor. Chem. Acc., 2014, 133, 43123.

• Generalized antisymmetric ordered products, generalized normal ordered products, ordered and ordinary cumulants and their use in many electron correlation problem, Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis; Comput. Theor. Chem., 2013, 1003, 62-70.

• Development and applications of a unitary group adapted state specific multi-reference coupled cluster theory with internally contracted treatment of inactive double excitations, Sinha, Debalina; Maitra, Rahul; Mukherjee, Debashis; J. Chem. Phys., 2012, 137, 094104/1-094104/18.

• Recent advances in spin-free state-specific and state-universal multi-reference coupled cluster formalisms: A unitary group adapted approach, Maitra, Rahul; Sinha, Debalina; Sen, Sangita; Shee, Avijit; Mukherjee, Debashis; AIP Conf. Proc., 2012, 1456, 81-96.

• Unitary group adapted state-specific multi-reference coupled cluster theory: Formulation and pilot numerical applications, Maitra, Rahul; Sinha, Debalina; Mukherjee, Debashis; J. Chem. Phys., 2012, 137, 024105/1-024105/24.

• Use of a convenient size-extensive normalization in multi-reference coupled cluster (MRCC) theory with incomplete model space: A novel valence universal MRCC formulation, Maitra, Rahul; Datta, Dipayan; Mukherjee, Debashis; Chem. Phys., 2009, 356, 54.

• Development and pilot molecular applications of the uncoupled state-specific MRCC (UC-SS-MRCC) theory, Das, Sanghamitra; Datta, Dipayan; Maitra, Rahul; Mukherjee, Debashis; Chem. Phys., 2008, 349, 115.